Hostname: page-component-7c8c6479df-hgkh8 Total loading time: 0 Render date: 2024-03-19T03:32:45.430Z Has data issue: false hasContentIssue false

First-Principles Investigation of Structural, Elastic and Electronic Properties of Lanthanide Titanate Oxides Ln2TiO5

Published online by Cambridge University Press:  17 March 2011

Hui Niu
Affiliation:
Department of Mechanical, Aerospace and Nuclear Engineering, Rensselaer Polytechnic Institute, Troy, NY 12180
Huiyang Gou
Affiliation:
Department of Mechanical, Aerospace and Nuclear Engineering, Rensselaer Polytechnic Institute, Troy, NY 12180
Rodney C. Ewing
Affiliation:
Department of Geological Sciences, University of Michigan, Ann Arbor, MI 48105
Jie Lian
Affiliation:
Department of Mechanical, Aerospace and Nuclear Engineering, Rensselaer Polytechnic Institute, Troy, NY 12180
Get access

Abstract

Systematic first-principles calculations based on density functional theory were performed on a wide range of Ln2TiO5 compositions (Ln = La, Ce, Pr, Nd, Sm, Gd, Tb, Dy and Y) in order to understand the correlation between structural, elastic and electronic properties. A complete set of elastic parameters including elastic constants, Hill’s bulk moduli, shear moduli, Young’s moduli and Poisson’s ratio, were calculated. All Ln2TiO5 are ductile in nature, and analysis of densities of states and charge densities suggests that the oxide bonds are highly ionic.

Type
Articles
Copyright
Copyright © Materials Research Society 2011

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

REFERENCES

1. Syamala, K. V., Panneerselvam, G., Subramanian, G. G. S. and Antony, M. P., Thermochimica Acta 475(12), 7679 (2008).Google Scholar
2. Panneerselvam, G., Krishnan, R. V., Antony, M. P., Nagarajan, K., Vasudevan, T. and Rao, P. R. V., J. Nucl. Mater. 327(23), 220225 (2004).Google Scholar
3. Ray, W. E., Nuclear Engineering and Design 17(3), 377–& (1971).Google Scholar
4. Odette, G. R., Alinger, M. J. and Wirth, B. D., Ann. Rev. Mater. Res. 38, 471503 (2008).Google Scholar
5. Zinkle, S. J., Fusion Eng. Des. 74(14), 3140 (2005).Google Scholar
6. Jiang, Y., Smith, J. R. and Odette, G. R., Acta Materialia 58(5), 15361543 (2010).Google Scholar
7. Kresse, G. and Furthmuller, J., Physical Review B 54(16), 1116911186 (1996).Google Scholar
8. Kresse, G. and Hafner, J., Physical Review B 47(1), 558561 (1993).Google Scholar
9. Kresse, G. and Joubert, D., Physical Review B 59(3), 17581775 (1999).Google Scholar
10. Perdew, J. P. and Wang, Y., Physical Review B 45(23), 1324413249 (1992).Google Scholar
11. Shepelev, Y. F. and Petrova, M. A., Inorganic Materials 44(12), 13541361 (2008).Google Scholar
12. Petrova, M. A. and Grebenshchikov, R. G., Glass Physics and Chemistry 34(5), 603607 (2008).Google Scholar
13. Mumme, W. G. and Wadsley, A. D., Acta Crystallographica Section B-Structural Crystallography and Crystal Chemistry B 24, 1327–& (1968).Google Scholar
14. Preuss, A. and Gruehn, R., J. Solid State Chem. 110(2), 363369 (1994).Google Scholar
15. Zhang, F. X., Wang, J. W., Lang, M., Zhang, J. M. and Ewing, R. C., J. Solid State Chem. 183(11), 26362643 (2010).Google Scholar
16. Aughterson, R. D., Lumpkin, G. R., Smith, K. L., Thorogood, G. J. and Whittle, K. R., Mater. Res. Soc. Symp. Proc., 1107 (2008).Google Scholar
17. Simmons, G. and Wang, H., Cambridge (MA): MIT Press (1971).Google Scholar
18. Pugh, S. F., Philosophical Magazine 45(367), 823843 (1954).Google Scholar
19. Arzt, E. and Wilkinson, D. S., Acta Metallurgica 34(10), 18931898 (1986).Google Scholar
20. Trachenko, K., Pruneda, J. M., Artacho, E. and Dove, M. T., Physical Review B 71(18) (2005).Google Scholar
21. Nemoshkalenko, V. V., Borisenko, S. V., Uvarov, V. N., Yasesko, A. N., Vakhney, A. G., Senkevich, A. I., Bondarenko, T. N. and Borisenko, V. D., Physical Review B 63(7) (2001).Google Scholar
22. Xiao, H. Y., Zu, X. T., Gao, F. and Weber, W. J., Journal of Applied Physics 104(7) (2008).Google Scholar
23. Becke, A. D. and Edgecombe, K. E., Journal of Chemical Physics 92(9), 53975403 (1990).Google Scholar